ethaboxam_CONF116_octanol

Title:	ethaboxam_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397062
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF116_octanol
S	-2.030488	0.960785	0.833115
S	3.212228	-0.504176	-1.400756
O	0.897398	-1.585867	0.094199
N	0.959324	0.477238	0.960347
N	-3.279374	-0.779424	-0.590813
N	-4.647051	0.917323	0.235109
N	3.116809	-1.687528	2.544097
C	-1.989728	-1.188002	-0.551668
C	-1.132426	-0.384337	0.163095
C	-1.652953	-2.469720	-1.242957
C	2.384878	0.413638	1.167195
C	-3.464458	0.325350	0.086305
C	0.292497	-0.558501	0.382962
C	3.227573	0.584577	-0.065158
C	-1.814699	-3.664927	-0.305586
C	-4.854237	2.203631	0.865397
C	4.091167	1.617198	-0.280218
C	-4.552496	3.383813	-0.042634
C	4.748863	1.535242	-1.534805
C	2.759652	-0.794411	1.915246
C	4.367835	0.437531	-2.242237
H	-2.332067	-2.579907	-2.089822
H	-0.640291	-2.443624	-1.639178
H	2.637128	1.247024	1.828129
H	0.563941	1.403841	1.001290
H	-1.122995	-3.607659	0.534759
H	-1.617072	-4.595862	-0.837908
H	-2.827610	-3.720794	0.094930
H	-5.411765	0.505391	-0.279801
H	-5.893026	2.235962	1.190143
H	-4.254836	2.254260	1.778364
H	4.253002	2.408317	0.439723
H	-5.197195	3.375530	-0.921926
H	-4.725643	4.318718	0.491218
H	-3.516149	3.384442	-0.382559
H	5.468185	2.259278	-1.889594
H	4.705128	0.134478	-3.222634

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.750656
S1	C12	1.737174
S2	C21	1.711821
S2	C14	1.723206
O3	C13	1.226691
N4	H25	1.008264
N4	C13	1.360436
N4	C11	1.441886
N5	C8	1.353387
N5	C12	1.308920
N6	C16	1.447335
N6	H29	1.009756
N6	C12	1.330827
N7	C20	1.149205
C8	C9	1.375402
C8	C10	1.494690
C9	C13	1.452267
C10	H22	1.091108
C10	C15	1.527529
C10	H23	1.087730
C11	C20	1.469496
C11	H24	1.093159
C11	C14	1.502681
C14	C17	1.363214
C15	H28	1.090653
C15	H27	1.090442
C15	H26	1.089915
C16	H31	1.093322
C16	H30	1.088847
C16	C18	1.519341
C17	H32	1.081839
C17	C19	1.418897
C18	H35	1.090672
C18	H34	1.090424
C18	H33	1.090348
C19	C21	1.360372
C19	H36	1.080522
C21	H37	1.080179

Solvation input


CPCM Dielectric	-0.04320927Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85509896	Eh
Nuclear Repulsion	1910.78797033	Eh
Electronic Energy	-3544.64306929	Eh
One Electron Energy	-6036.52398532	Eh
Two Electron Energy	2491.88091603	Eh
Potential Energy	-3262.74167064	Eh
Kinetic Energy	1628.88657168	Eh
Virial Ratio	2.00305026
Dispersion correction	-0.016650396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.05954	16.69022	-2.36932
y	6.21489	-1.91443	4.30046
z	-3.77974	3.23129	-0.54845
μ [Debye]			12.55773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85509896	Eh
Final Single Point Energy	-1633.87174936
CPCM Dielectric	-0.04320927	Eh
Nuclear Repulsion	1910.78797033	Eh
Dispersion correction	-0.016650396	Eh

Report data

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